Ligand |
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| Ligand Name: (1R)-2,2-DIMETHYL-1-({5-[4-(TRIFLUOROMETHYL)PHENYL]-1,3,4-OXADIAZOL-2-YL}METHYL)PROPYL (1S)-1-{OXO[(2-OXO-1,3-OXAZOLIDIN-3-YL)AMINO]ACETYL}PENTYLCARBAMATE | ||
| Canonical SMILES: O=C1OCCN1NC(=O)C(=O)[C@H](CCCC)NC(=O)O[C@@H](C(C)(C)C)Cc2nnc(o2)-c3ccc(C(F)(F)F)cc3 | ||
| Standard InChI: InChI=1S/C26H32F3N5O7/c1-5-6-7-17(20(35)21(36)33-34-12-13-39-24(34)38)30-23(37)40-18(25(2,3)4)14-19-31-32-22(41-19)15-8-10-16(11-9-15)26(27,28)29/h8-11,17-18H,5-7,12-14H2,1-4H3,(H,30,37)(H,33,36)/t17-,18+/m0/s1 | ||
| HET Code: 3FC | PubChem: 5287498 | |
| DrugBank: - | ChEMBL: CHEMBL365822 | |
| Molecular Formula: C26H32F3N5O7 | Mol. Weight: 583.2254 | logP: 4.0501 |
| HBD: 2 | HBA: 9 | |
| #Rotatable Bonds: 11 | TPSA: 152.96 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 25 | A | 18.35 | 11.54 | Ketone |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 0.13 nM |
| BindingDB | IC50 : 130 nM , IC50 : 0.13 nM |